MMsINC Database Search


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MMsINC code: MMs02179335

Type: Neutral
Formula: C₁₂H₂₀O₃

SMILES:

O(C(=O)C1CCC(C(=O)C)(C)C1(C)C)C

InChI:

InChI=1/C12H20O3/c1-8(13)12(4)7-6-9(10(14)15-5)11(12,2)3/h9H,6-7H2,1-5H3/t9-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3529 kcal/mol

Physical Properties
Molecular Weight: 212.289 g/mol	logS: -1.83674	SlogP: 2.1909	Reactive groups: 0

Topological Properties
Globularity: 0.274585	Sterimol/B1: 2.21208	Sterimol/B2: 3.05469	Sterimol/B3: 4.98043
Sterimol/B4: 5.99351	Sterimol/L: 11.6474

Surface and Volume Properties
Accessible surface: 400.101	Positive charged surface: 279.729	Negative charged surface: 120.371	Volume: 216.875
Hydrophobic surface: 306.133	Hydrophilic surface: 93.968

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.